Compound Detail
CHEMBL2413522
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Basic Information
| ChEMBL ID | CHEMBL2413522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWCRHJLMMAYSTE-ZFWWWQNUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
436.3
MW (Da)
4.34
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 7.2 | 7.2 | 63.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | Ki | = | 1.995 | nM | 8.7 | Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y... | 31860301 |
| Orexin receptor type 2 | Ki | = | 63.1 | nM | 7.2 | Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y... | 31860301 |
| Kappa-type opioid receptor | Ki | = | 320.0 | nM | 6.5 | Binding affinity to kappa opioid receptor (unknown origin) | 23891187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Kappa-type opioid receptor | 1 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Orexin receptor type 2 | 1 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Orexin/Hypocretin receptor type 1 | 1 |
| 31860301 | 10.1021/acs.jmedchem.9b01787 | Orexin/Hypocretin receptor type 1 | 1 |
| 31860301 | 10.1021/acs.jmedchem.9b01787 | Orexin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine